logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04723975

 MMsINC code: MMs03163312
Type: Neutral
Formula: C9H11FN2O3S
SMILES:   S(=O)(=O)(NC(C(=O)N)C)c1ccc(F)cc1
InChI:   InChI=1/C9H11FN2O3S/c1-6(9(11)13)12-16(14,15)8-4-2-7(10)3-5-8/h2-6,12H,1H3,(H2,11,13)/t6-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=16.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -2.12361  SlogP: -0.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141727  Sterimol/B1: 2.48728  Sterimol/B2: 2.84144  Sterimol/B3: 4.98514
  Sterimol/B4: 5.8109  Sterimol/L: 12.384 
 
 Surface and Volume Properties
  Accessible surface: 408.449  Positive charged surface: 201.568  Negative charged surface: 206.88  Volume: 199
  Hydrophobic surface: 211.672  Hydrophilic surface: 196.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.